tert-butyl N-[2-[2,4-dimethyl-5-[[4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carbonyl]amino]anilino]-2-oxoethyl]carbamate

C30H40N8O4 — CID 90053362

IUPACtert-butyl N-[2-[2,4-dimethyl-5-[[4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carbonyl]amino]anilino]-2-oxoethyl]carbamate
SMILESCCCNc1nc(NCCc2ccncc2)ncc1C(=O)Nc1cc(NC(=O)CNC(=O)OC(C)(C)C)c(C)cc1C
InChIInChI=1S/C30H40N8O4/c1-7-11-32-26-22(17-34-28(38-26)33-14-10-21-8-12-31-13-9-21)27(40)37-24-16-23(19(2)15-20(24)3)36-25(39)18-35-29(41)42-30(4,5)6/h8-9,12-13,15-17H,7,10-11,14,18H2,1-6H3,(H,35,41)(H,36,39)(H,37,40)(H2,32,33,34,38)
InChIKeyARQHLPMNEGZLAX-UHFFFAOYSA-N
MW576.70 g/mol
LogP4.68
Rot. Bonds12

About tert-butyl N-[2-[2,4-dimethyl-5-[[4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carbonyl]amino]anilino]-2-oxoethyl]carbamate

tert-butyl N-[2-[2,4-dimethyl-5-[[4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carbonyl]amino]anilino]-2-oxoethyl]carbamate (PubChem CID 90053362) has the molecular formula C30H40N8O4 and a molecular weight of 576.70 g/mol. Its IUPAC name is tert-butyl N-[2-[2,4-dimethyl-5-[[4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carbonyl]amino]anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2,4-dimethyl-5-[[4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carbonyl]amino]anilino]-2-oxoethyl]carbamate
PubChem CID90053362
Molecular FormulaC30H40N8O4
Molecular Weight576.70 g/mol
Exact Mass576.32
IUPAC Nametert-butyl N-[2-[2,4-dimethyl-5-[[4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carbonyl]amino]anilino]-2-oxoethyl]carbamate
SMILESCCCNc1nc(NCCc2ccncc2)ncc1C(=O)Nc1cc(NC(=O)CNC(=O)OC(C)(C)C)c(C)cc1C
InChIInChI=1S/C30H40N8O4/c1-7-11-32-26-22(17-34-28(38-26)33-14-10-21-8-12-31-13-9-21)27(40)37-24-16-23(19(2)15-20(24)3)36-25(39)18-35-29(41)42-30(4,5)6/h8-9,12-13,15-17H,7,10-11,14,18H2,1-6H3,(H,35,41)(H,36,39)(H,37,40)(H2,32,33,34,38)
InChIKeyARQHLPMNEGZLAX-UHFFFAOYSA-N
XLogP4.68
TPSA159.26 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.70
LogP ≤ 54.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[2-[2,4-dimethyl-5-[[4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carbonyl]amino]anilino]-2-oxoethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2,4-dimethyl-5-(4-oxohex-5-enoylamino)phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide
CID 152813449
N-[3-[(2-aminoacetyl)amino]propyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide
CID 90052169
N-[3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide
CID 90051827
N-[3-[[2-[[(E)-4-(4-methylpiperazin-1-yl)but-2-enoyl]amino]acetyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide
CID 90052000
CID 159090830
CID 159090830
N-[3-chloro-5-(4-oxohex-5-enoylamino)phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide
CID 147731482
N-[3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]propanoylamino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide
CID 90052252
N-[3-[[(E,2R)-7-(dimethylamino)-2-methyl-4-oxohept-5-enoyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide
CID 148788357
N-[3-[[(E)-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxohept-5-enoyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide
CID 148683748
tert-butyl N-methyl-N-[2-oxo-2-[3-[[4-(propylamino)-2-(pyridin-4-ylcarbamoylamino)pyrimidine-5-carbonyl]amino]propylamino]ethyl]carbamate
CID 90052555
tert-butyl N-[2-(4-methyl-3-pyridinyl)-2-oxoethyl]carbamate
CID 165468430
tert-butyl N-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]carbamate
CID 47451260

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2,4-dimethyl-5-[[4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carbonyl]amino]anilino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2,4-dimethyl-5-[[4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carbonyl]amino]anilino]-2-oxoethyl]carbamate (CID 90053362) is tert-butyl N-[2-[2,4-dimethyl-5-[[4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carbonyl]amino]anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2,4-dimethyl-5-[[4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carbonyl]amino]anilino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2,4-dimethyl-5-[[4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carbonyl]amino]anilino]-2-oxoethyl]carbamate is CCCNc1nc(NCCc2ccncc2)ncc1C(=O)Nc1cc(NC(=O)CNC(=O)OC(C)(C)C)c(C)cc1C.
What is the InChIKey of tert-butyl N-[2-[2,4-dimethyl-5-[[4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carbonyl]amino]anilino]-2-oxoethyl]carbamate?
The InChIKey is ARQHLPMNEGZLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N8O4/c1-7-11-32-26-22(17-34-28(38-26)33-14-10-21-8-12-31-13-9-21)27(40)37-24-16-23(19(2)15-20(24)3)36-25(39)18-35-29(41)42-30(4,5)6/h8-9,12-13,15-17H,7,10-11,14,18H2,1-6H3,(H,35,41)(H,36,39)(H,37,40)(H2,32,33,34,38).
What are the key properties of tert-butyl N-[2-[2,4-dimethyl-5-[[4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carbonyl]amino]anilino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[2,4-dimethyl-5-[[4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carbonyl]amino]anilino]-2-oxoethyl]carbamate has a molecular weight of 576.70 g/mol, XLogP of 4.68, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2,4-dimethyl-5-[[4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carbonyl]amino]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 90053362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).